MMsINC Database Search


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MMsINC code: MMs02852787

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1cc(CC)c(O)cc1

InChI:

InChI=1/C8H9ClO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4681 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.43291	SlogP: 2.60797	Reactive groups: 0

Topological Properties
Globularity: 0.114494	Sterimol/B1: 2.08049	Sterimol/B2: 3.3954	Sterimol/B3: 4.2443
Sterimol/B4: 4.35593	Sterimol/L: 10.0451

Surface and Volume Properties
Accessible surface: 335.831	Positive charged surface: 172.436	Negative charged surface: 163.395	Volume: 149.125
Hydrophobic surface: 271.827	Hydrophilic surface: 64.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.